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Sr3Ce2PrTe6

Alexandria ALEX

Alex-ID: agm004615103 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ce2PrTe6
Alex-ID
agm004615103
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.90
ų
Cell a
4.5780
Å
Cell b
9.3335
Å
Cell c
10.3994
Å
α angle
104.52
°
β angle
102.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ce2PrTe6
Sr
3.00 · 25.0%
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-1.5197
eV/atom
Corrected total energy
-58.8067
eV
Raw total energy
-58.8067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.4642
Total magnetisation
2.8127
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce2PrTe3 SrTe

Computed at

2022-06-29 21:17:49.262503

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004615103).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004615103
data_agm004615103
_cell_length_a     4.57799
_cell_length_b     9.33349
_cell_length_c     10.39944
_cell_angle_alpha  104.51768
_cell_angle_beta   102.71536
_cell_angle_gamma  90.00000
_cell_volume       418.89916
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.83407 0.16651 0.66813 1.00000
  Sr3 Sr 0.16593 0.83349 0.33187 1.00000
  Ce1 Ce 0.83345 0.66747 0.66691 1.00000
  Ce2 Ce 0.16655 0.33253 0.33309 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33467 0.91206 0.66933 1.00000
  Te2 Te 0.66856 0.57827 0.33712 1.00000
  Te3 Te 0.66533 0.08794 0.33067 1.00000
  Te4 Te 0.00209 0.24677 0.00418 1.00000
  Te5 Te 0.99791 0.75323 0.99582 1.00000
  Te6 Te 0.33144 0.42173 0.66288 1.00000
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